Pr4Fe31(CoC2)3
Alexandria ALEXAlex-ID: agm017196118 · Space group: P1 (#1)
Basic Information
Formula
Pr4Fe31(CoC2)3
Alex-ID
agm017196118
Elements
4
Sites
44
Space group
P1 (#1)
Crystal system
triclinic
Volume
553.41
ų
Cell a
6.5376
Å
Cell b
6.5610
Å
Cell c
13.0952
Å
α angle
84.15
°
β angle
84.08
°
γ angle
84.14
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr4Fe31(CoC2)3
Pr
4.00 · 9.1%
Fe
31.00 · 70.5%
Co
3.00 · 6.8%
C
6.00 · 13.6%
Energy & Stability
Energy above hull
0.0584
eV/atom
Formation energy
-0.0130
eV/atom
Corrected total energy
-358.7644
eV
Raw total energy
-358.7644
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
40.5450
Total magnetisation
67.4335
μB
Additional Information
Prototype ID
A3B4C6D31_0_spg1
Decomposition
PrFeC Fe4Co Pr(FeC)2 Fe
Computed at
2024-11-11 07:12:11.864119
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017196118).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017196118
data_agm017196118
_cell_length_a 6.53764
_cell_length_b 6.56102
_cell_length_c 13.09524
_cell_angle_alpha 84.15303
_cell_angle_beta 84.08294
_cell_angle_gamma 84.13802
_cell_volume 553.41498
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr1 Pr 0.65285 0.65120 0.32623 1.00000
Pr2 Pr 0.65292 0.65190 0.82604 1.00000
Pr3 Pr 0.35078 0.34837 0.17547 1.00000
Pr4 Pr 0.34869 0.34701 0.67340 1.00000
Fe1 Fe 0.90404 0.90350 0.45204 1.00000
Fe2 Fe 0.90493 0.90467 0.95218 1.00000
Fe3 Fe 0.09378 0.09570 0.04744 1.00000
Fe4 Fe 0.09322 0.09484 0.54700 1.00000
Fe5 Fe 0.00073 0.00216 0.24952 1.00000
Fe6 Fe 0.99934 0.00024 0.74972 1.00000
Fe7 Fe 0.99990 0.50041 0.49992 1.00000
Fe8 Fe 0.99909 0.50017 0.00019 1.00000
Fe9 Fe 0.49836 0.00111 0.00056 1.00000
Fe10 Fe 0.49840 0.00188 0.50041 1.00000
Fe11 Fe 0.28253 0.71756 0.49908 1.00000
Fe12 Fe 0.28348 0.71566 0.99981 1.00000
Fe13 Fe 0.71574 0.00018 0.14251 1.00000
Fe14 Fe 0.71572 0.00006 0.64194 1.00000
Fe15 Fe 0.00030 0.28374 0.35841 1.00000
Fe16 Fe 0.99859 0.28332 0.85819 1.00000
Fe17 Fe 0.28428 0.00000 0.35816 1.00000
Fe18 Fe 0.28369 0.99911 0.85768 1.00000
Fe19 Fe 0.99875 0.71730 0.14157 1.00000
Fe20 Fe 0.99843 0.71702 0.64127 1.00000
Fe21 Fe 0.71517 0.28446 0.00040 1.00000
Fe22 Fe 0.71670 0.28381 0.49998 1.00000
Fe23 Fe 0.33946 0.33976 0.93050 1.00000
Fe24 Fe 0.33995 0.86053 0.17033 1.00000
Fe25 Fe 0.33984 0.86009 0.66970 1.00000
Fe26 Fe 0.13761 0.66077 0.32862 1.00000
Fe27 Fe 0.13915 0.65800 0.82865 1.00000
Fe28 Fe 0.65830 0.66246 0.06911 1.00000
Fe29 Fe 0.65714 0.66068 0.56847 1.00000
Fe30 Fe 0.66214 0.13482 0.33152 1.00000
Fe31 Fe 0.65893 0.13784 0.83080 1.00000
Co1 Co 0.86960 0.34065 0.16997 1.00000
Co2 Co 0.86885 0.34008 0.66973 1.00000
Co3 Co 0.33958 0.34081 0.43451 1.00000
C1 C 0.49900 0.49971 0.00037 1.00000
C2 C 0.49893 0.50010 0.49984 1.00000
C3 C 0.50014 0.00018 0.25044 1.00000
C4 C 0.49972 0.99954 0.74974 1.00000
C5 C 0.00106 0.49952 0.24944 1.00000
C6 C 0.00019 0.49905 0.74917 1.00000
